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| CAS No.: | 5462-71-5 |
|---|---|
| Name: | 4-CYANOPHENYLACETIC ACID |
| Article Data: | 32 |
| Molecular Structure: | |
|
|
|
| Formula: | C9H7NO2 |
| Molecular Weight: | 161.16 |
| Synonyms: | Aceticacid, (p-cyanophenyl)- (8CI);(p-Cyanophenyl)acetic acid;4-Cyanobenzeneaceticacid;4-Cyanophenylacetic acid;NSC 14104;4-Cyanobenzeneacetic acid; |
| EINECS: | 226-753-7 |
| Density: | 1.26g/cm3 |
| Melting Point: | 150-154 ºC |
| Boiling Point: | 355.2°C at 760mmHg |
| Flash Point: | 168.6°C |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22-36/38 |
| Safety: | 26 |
| PSA: | 61.09000 |
| LogP: | 1.18538 |
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- 548773-13-32-amino-4,6-dimethylpyrimidine-5-carboxylic acid
| Conditions | Yield |
|---|---|
| With 2C6H15N*C49H47Cl2Fe2N2O8P2PdS2; potassium carbonate In 1,4-dioxane; water at 100℃; Inert atmosphere; | 89% |
| Conditions | Yield |
|---|---|
| With (4,4'-di-tert-butyl-2,2'-dipyridyl)-bis-(2-phenylpyridine(-1H))-iridium(III) hexafluorophosphate; sodium carbonate; caesium carbonate In N,N-dimethyl-formamide at 25 - 30℃; for 26h; Schlenk technique; Glovebox; Sealed tube; Irradiation; | 84% |
| Conditions | Yield |
|---|---|
| Stage #1: 4-aminophenylacetic acid With hydrogenchloride; sodium nitrite In water; acetic acid at 0 - 40℃; for 0.75h; Stage #2: With sodium cyanide; copper(l) cyanide In water; acetic acid at 0 - 5℃; for 3.66667h; | 78.9% |
| Conditions | Yield |
|---|---|
| With palladium hydroxide, 20 wt% on carbon; tetrabutylammomium bromide; water In tetrahydrofuran at 110℃; under 7500.75 Torr; for 4h; Sealed tube; Autoclave; | 76% |
| With cobalt(II) pyridine-2-carboxylate; palladium diacetate; sodium hydroxide In methanol at 150℃; under 11251.1 Torr; for 6h; Reagent/catalyst; Autoclave; | 54% |
- 876-31-3
4-(cyanomethyl)benzonitrile
A
- 5462-71-5
4-cyanophenylacetic acid
B
- 50685-26-2
4-(cyanomethyl)benzoic acid
| Conditions | Yield |
|---|---|
| With water for 24h; Rhodococcus rhodochrous AJ270; | A 65% B 16% |
| With potassium phosphate buffer; Rhodococcus sp. AJ270 at 30℃; for 24h; Yield given. Yields of byproduct given. Title compound not separated from byproducts; |
| Conditions | Yield |
|---|---|
| With manganese; dichlorobis(trimethylphosphine)nickel In N,N-dimethyl-formamide at 100℃; under 760.051 Torr; for 24h; Schlenk technique; | 64% |
- 79149-49-8
4-(2-oxo-2-(pyrrolidin-1-yl)ethyl)benzonitrile
- 5462-71-5
4-cyanophenylacetic acid
| Conditions | Yield |
|---|---|
| With hydrogenchloride In 1,4-dioxane for 12h; Heating; | 61% |
| Conditions | Yield |
|---|---|
| With potassium ethoxide In 1,4-dioxane at 100℃; for 24h; | 60% |
- 201230-82-2
carbon monoxide
- 17201-43-3
4-cyanobenzyl bromide
A
- 5462-71-5
4-cyanophenylacetic acid
B
- 2393-28-4
2-(4-carbamoylphenyl)-acetic acid
| Conditions | Yield |
|---|---|
| With chloro(1,5-cyclooctadiene)rhodium(I) dimer; potassium iodide In formic acid at 60℃; under 760 Torr; for 18h; Carbonylation; | A 51% B n/a |
| Conditions | Yield |
|---|---|
| With hydrogenchloride for 0.0666667h; Heating; | 46% |
| With hydrogenchloride | |
| With hydrogenchloride In methanol; acetic acid; ethyl acetate |
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Specification
The cas register number of 4-Cyanophenylacetic acid is 5462-71-5. It also can be called as Benzeneacetic acid, 4-cyano- and the Systematic name about this chemical is 2-(4-cyanophenyl)acetic acid.
Physical properties about 4-Cyanophenylacetic acid are: (1)ACD/LogP: 0.94 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): -0.64 ; (4)ACD/LogD (pH 7.4): -2.35 ; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.03; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 50.09Å2; (13)Index of Refraction: 1.576; (14)Molar Refractivity: 42.22 cm3; (15)Molar Volume: 127.5 cm3; (16)Surface Tension: 59.1 dyne/cm; (17)Density: 1.26 g/cm3; (18)Flash Point: 168.6 °C; (19)Enthalpy of Vaporization: 63.34 kJ/mol; (20)Boiling Point: 355.2 °C at 760 mmHg; (21)Vapour Pressure: 1.17E-05 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed and irritating to eyes and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
People can use the following data to convert to the molecule structure.
1.SMILES: O=C(O)Cc1ccc(C#N)cc1
2.InChI: InChI=1/C9H7NO2/c10-6-8-3-1-7(2-4-8)5-9(11)12/h1-4H,5H2,(H,11,12)
3.InChIKey: WEBXRQONNWEETE-UHFFFAOYAJ
4.Std. InChI: InChI=1S/C9H7NO2/c10-6-8-3-1-7(2-4-8)5-9(11)12/h1-4H,5H2,(H,11,12).